(2R)-2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(oxan-4-yloxy)phenyl]acetic acid

C22H27N3O4 — CID 57039348

IUPAC(2R)-2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(oxan-4-yloxy)phenyl]acetic acid
SMILES[H]/N=C(\N)c1ccc(N[C@@H](C(=O)O)c2cc(CC)ccc2OC2CCOCC2)cc1
InChIInChI=1S/C22H27N3O4/c1-2-14-3-8-19(29-17-9-11-28-12-10-17)18(13-14)20(22(26)27)25-16-6-4-15(5-7-16)21(23)24/h3-8,13,17,20,25H,2,9-12H2,1H3,(H3,23,24)(H,26,27)/t20-/m1/s1
InChIKeyHIEPMBTULUYMIE-HXUWFJFHSA-N
MW397.48 g/mol
LogP3.33
Rot. Bonds8

About (2R)-2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(oxan-4-yloxy)phenyl]acetic acid

(2R)-2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(oxan-4-yloxy)phenyl]acetic acid (PubChem CID 57039348) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is (2R)-2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(oxan-4-yloxy)phenyl]acetic acid.

Molecular Properties

Compound Name(2R)-2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(oxan-4-yloxy)phenyl]acetic acid
PubChem CID57039348
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name(2R)-2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(oxan-4-yloxy)phenyl]acetic acid
SMILES[H]/N=C(\N)c1ccc(N[C@@H](C(=O)O)c2cc(CC)ccc2OC2CCOCC2)cc1
InChIInChI=1S/C22H27N3O4/c1-2-14-3-8-19(29-17-9-11-28-12-10-17)18(13-14)20(22(26)27)25-16-6-4-15(5-7-16)21(23)24/h3-8,13,17,20,25H,2,9-12H2,1H3,(H3,23,24)(H,26,27)/t20-/m1/s1
InChIKeyHIEPMBTULUYMIE-HXUWFJFHSA-N
XLogP3.33
TPSA117.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-carbamimidoylanilino)-2-[2-(carboxymethoxy)-5-ethylphenyl]acetic acid
CID 22039677
(2S)-2-(4-carbamimidoylanilino)-2-[5-ethoxy-2-fluoro-3-[(3S)-oxolan-3-yl]oxyphenyl]acetic acid
CID 70003204
(2R)-2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-methylsulfanylethoxy)phenyl]acetic acid
CID 57054896
2-(4-carbamimidoylanilino)-2-(2-cyclopentyloxy-5-ethyl-3-propylphenyl)acetic acid
CID 22039710
2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-morpholin-4-ylethoxy)phenyl]acetate;hydrochloride
CID 22039030
2-(4-carbamimidoylanilino)-2-[5-ethyl-2-[2-(2-fluorophenyl)ethoxy]phenyl]acetic acid
CID 22039084
2-(4-carbamimidoylanilino)-2-[3-ethynyl-5-(oxan-4-yloxy)phenyl]acetic acid
CID 11538422
2-(4-carbamimidoylanilino)-2-[3-[1-(carboxymethyl)piperidin-4-yl]oxy-5-ethylphenyl]acetic acid
CID 22038814
2-(4-carbamimidoylanilino)-2-[5-ethoxy-2-fluoro-3-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]acetic acid
CID 10310896
2-(4-carbamimidoylanilino)-2-(3-ethylsulfanyl-4-propan-2-yloxyphenyl)acetic acid
CID 22039485
2-(4-carbamimidoylanilino)-2-[3-(1-chloroethenyl)-5-ethyl-2-(2-hydroxyethoxy)phenyl]acetic acid
CID 22039262
(2R)-2-(4-carbamimidoylanilino)-2-[3-(cyclohexylmethoxy)-5-ethoxyphenyl]acetic acid
CID 57312993

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(oxan-4-yloxy)phenyl]acetic acid?
The IUPAC name of (2R)-2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(oxan-4-yloxy)phenyl]acetic acid (CID 57039348) is (2R)-2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(oxan-4-yloxy)phenyl]acetic acid.
What is the SMILES notation for (2R)-2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(oxan-4-yloxy)phenyl]acetic acid?
The canonical SMILES for (2R)-2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(oxan-4-yloxy)phenyl]acetic acid is [H]/N=C(\N)c1ccc(N[C@@H](C(=O)O)c2cc(CC)ccc2OC2CCOCC2)cc1.
What is the InChIKey of (2R)-2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(oxan-4-yloxy)phenyl]acetic acid?
The InChIKey is HIEPMBTULUYMIE-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-2-14-3-8-19(29-17-9-11-28-12-10-17)18(13-14)20(22(26)27)25-16-6-4-15(5-7-16)21(23)24/h3-8,13,17,20,25H,2,9-12H2,1H3,(H3,23,24)(H,26,27)/t20-/m1/s1.
What are the key properties of (2R)-2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(oxan-4-yloxy)phenyl]acetic acid?
(2R)-2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(oxan-4-yloxy)phenyl]acetic acid has a molecular weight of 397.48 g/mol, XLogP of 3.33, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(oxan-4-yloxy)phenyl]acetic acid is sourced from PubChem (CID 57039348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).